2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid

• ChemBase ID: 220262
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H27NO6/c1-5-16(20(25)26)23-19(24)7-6-14-12(2)15-10-13-8-9-22(3,4)29-17(13)11-18(15)28-21(14)27/h10-11,16H,5-9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: OEKUPHHOEWMBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid
• IUPAC Traditional name: 2-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164276172
• PubChem CID: 17572085

CALCULATED PROPERTIES

• Acid pKa: 3.5207098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0853503
• LogD (pH = 7.4): -0.31196627
• Log P: 3.0571413
• Molar Refractivity: 106.3073 cm^3
• Polarizability: 41.27504 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds